4-tert-butyl-N-[7-chloro-2-[(3-fluoro-2-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide

C24H21ClFN3O4S — CID 118204555

IUPAC4-tert-butyl-N-[7-chloro-2-[(3-fluoro-2-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2ncccc2F)C3=O)cc1
InChIInChI=1S/C24H21ClFN3O4S/c1-24(2,3)14-6-8-15(9-7-14)34(32,33)28-18-11-10-16(25)20-21(18)23(31)29(22(20)30)13-19-17(26)5-4-12-27-19/h4-12,28H,13H2,1-3H3
InChIKeyCGUSHNGXBLNVHT-UHFFFAOYSA-N
MW501.97 g/mol
LogP4.77
Rot. Bonds5

About 4-tert-butyl-N-[7-chloro-2-[(3-fluoro-2-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide

4-tert-butyl-N-[7-chloro-2-[(3-fluoro-2-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide (PubChem CID 118204555) has the molecular formula C24H21ClFN3O4S and a molecular weight of 501.97 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-chloro-2-[(3-fluoro-2-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-chloro-2-[(3-fluoro-2-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
PubChem CID118204555
Molecular FormulaC24H21ClFN3O4S
Molecular Weight501.97 g/mol
Exact Mass501.09
IUPAC Name4-tert-butyl-N-[7-chloro-2-[(3-fluoro-2-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2ncccc2F)C3=O)cc1
InChIInChI=1S/C24H21ClFN3O4S/c1-24(2,3)14-6-8-15(9-7-14)34(32,33)28-18-11-10-16(25)20-21(18)23(31)29(22(20)30)13-19-17(26)5-4-12-27-19/h4-12,28H,13H2,1-3H3
InChIKeyCGUSHNGXBLNVHT-UHFFFAOYSA-N
XLogP4.77
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[7-chloro-2-[(3-fluoro-2-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[7-chloro-2-[(3-fluoro-2-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide (CID 118204555) is 4-tert-butyl-N-[7-chloro-2-[(3-fluoro-2-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[7-chloro-2-[(3-fluoro-2-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[7-chloro-2-[(3-fluoro-2-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2ncccc2F)C3=O)cc1.
What is the InChIKey of 4-tert-butyl-N-[7-chloro-2-[(3-fluoro-2-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The InChIKey is CGUSHNGXBLNVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O4S/c1-24(2,3)14-6-8-15(9-7-14)34(32,33)28-18-11-10-16(25)20-21(18)23(31)29(22(20)30)13-19-17(26)5-4-12-27-19/h4-12,28H,13H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[7-chloro-2-[(3-fluoro-2-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
4-tert-butyl-N-[7-chloro-2-[(3-fluoro-2-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide has a molecular weight of 501.97 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[7-chloro-2-[(3-fluoro-2-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 118204555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).